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All results from a given calculation for CH2BH (methyleneborane)

using model chemistry: CBS-Q

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CBS-Q
 hartrees
Energy at 0K-64.531247
Energy at 298.15K-64.526923
HF Energy-64.216791
Nuclear repulsion energy23.942264
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at CBS-Q
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3303 3303 1.73      
2 A1 2946 2946 29.16      
3 A1 1628 1628 52.61      
4 A1 1389 1389 0.01      
5 B1 839 839 83.13      
6 B1 726 726 2.56      
7 B2 3373 3373 0.59      
8 B2 977 977 61.56      
9 B2 493 493 0.09      

Unscaled Zero Point Vibrational Energy (zpe) 7837.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7837.2 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at CBS-Q
ABC
9.82386 0.93993 0.85786

See section I.F.4 to change rotational constant units
Geometric Data calculated at CBS-Q

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.593
B2 0.000 0.000 -0.787
H3 0.000 0.913 1.170
H4 0.000 -0.913 1.170
H5 0.000 0.000 -1.963

Atom - Atom Distances (Å)
  C1 B2 H3 H4 H5
C11.38051.08041.08042.5560
B21.38052.16022.16021.1754
H31.08042.16021.82683.2635
H41.08042.16021.82683.2635
H52.55601.17543.26353.2635

picture of methyleneborane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 B2 H5 180.000 B2 C1 H3 122.286
B2 C1 H4 122.286 H4 C1 H3 115.428
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability